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ASINEX-ZINC04817644

 MMsINC code: MMs00373874
Type: Neutral
Formula: C20H24N4O4S
SMILES:   S(=O)(=O)(NNC(=O)c1ccncc1)c1ccc(cc1)C(=O)NC1CCCCC1C
InChI:   InChI=1/C20H24N4O4S/c1-14-4-2-3-5-18(14)22-19(25)15-6-8-17(9-7-15)29(27,28)24-23-20(26)16-10-12-21-13-11-16/h6-14,18,24H,2-5H2,1H3,(H,22,25)(H,23,26)/t14-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.502 g/mol  logS: -4.11879  SlogP: 2.0134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650929  Sterimol/B1: 2.5464  Sterimol/B2: 3.40931  Sterimol/B3: 5.62445
  Sterimol/B4: 8.66994  Sterimol/L: 16.8692 
 
 Surface and Volume Properties
  Accessible surface: 674.581  Positive charged surface: 417.323  Negative charged surface: 257.259  Volume: 378.375
  Hydrophobic surface: 482.066  Hydrophilic surface: 192.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.